CAS RN: 1800008-77-8
3-O-Debenzoylzeylenone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251013 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1800008-77-8
- Purity/Analytical Methods: >99.0%
1800008-77-8 / [(1S,5R,6S)-1,5,6-trihydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
Basic Information
CAS
1800008-77-8
Multi CAS
No
Molecular Formula
C14H14O6
Molecular Weight
278.260000
Exact Mass
278.079038
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@]2([C@H]([C@@H](C=CC2=O)O)O)O
InChI
InChI=1S/C14H14O6/c15-10-6-7-11(16)14(19,12(10)17)8-20-13(18)9-4-2-1-3-5-9/h1-7,10,12,15,17,19H,8H2/t10-,12+,14-/m1/s1
InChIKey
ISGGRGRMTBVSEN-SCDSUCTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
67.83
TPSA
104.06
LogP / Solubility
WLOGP
-0.56
MLOGP
-0.49
XLogP3
-0.4
Consensus LogP
-0.48
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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